(5-Phenylisoxazol-3-yl)methanol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.20242 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2 | |
| Note 1 | needs higher field (aromatic overlap) | |
| Note 2 | 20,12 missing (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (5-Phenylisoxazol-3-yl)methanol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 7.546 | 7.639 | 7.639 | 2.908 | 2.908 | 0 | 0 | 0 |
| 15 | 0 | 7.565 | 1.5 | 7.549 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.565 | 0 | 7.549 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.889 | 1.5 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.889 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 6.853 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 4.751 | 12.55 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.754 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.503762 | standard |
| 7.52619 | 0.0149965 | standard |
| 7.53088 | 0.0267698 | standard |
| 7.53396 | 0.0275146 | standard |
| 7.53578 | 0.0284781 | standard |
| 7.54266 | 0.102593 | standard |
| 7.55462 | 0.43895 | standard |
| 7.56679 | 0.317084 | standard |
| 7.57592 | 0.0939747 | standard |
| 7.58024 | 0.0569859 | standard |
| 7.58193 | 0.0586699 | standard |
| 7.88077 | 0.216758 | standard |
| 7.88548 | 0.254586 | standard |
| 7.89273 | 0.217696 | standard |
| 7.89761 | 0.236667 | standard |
| 4.7527 | 1.0 | standard |
| 6.85318 | 0.502442 | standard |
| 7.45067 | 0.228008 | standard |
| 7.52868 | 0.378609 | standard |
| 7.55383 | 0.367332 | standard |
| 7.62551 | 0.636695 | standard |
| 7.78714 | 0.344849 | standard |
| 7.83846 | 0.303457 | standard |
| 7.923 | 0.198183 | standard |
| 8.04991 | 0.0888041 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.501111 | standard |
| 7.4922 | 0.302619 | standard |
| 7.54217 | 0.421044 | standard |
| 7.60764 | 0.540947 | standard |
| 7.8161 | 0.279768 | standard |
| 7.85281 | 0.288024 | standard |
| 7.90817 | 0.22671 | standard |
| 7.98935 | 0.116104 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.500656 | standard |
| 7.51081 | 0.33984 | standard |
| 7.54726 | 0.429555 | standard |
| 7.5969 | 0.496193 | standard |
| 7.70305 | 0.0281801 | standard |
| 7.83227 | 0.257688 | standard |
| 7.8601 | 0.279804 | standard |
| 7.90165 | 0.240127 | standard |
| 7.96156 | 0.132251 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.500535 | standard |
| 7.51671 | 0.349977 | standard |
| 7.54851 | 0.43205 | standard |
| 7.59314 | 0.481288 | standard |
| 7.68609 | 0.0259641 | standard |
| 7.8379 | 0.251433 | standard |
| 7.8627 | 0.275206 | standard |
| 7.89974 | 0.24371 | standard |
| 7.9527 | 0.138148 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.500458 | standard |
| 7.52134 | 0.357363 | standard |
| 7.5494 | 0.4351 | standard |
| 7.59004 | 0.468355 | standard |
| 7.67359 | 0.0249901 | standard |
| 7.84256 | 0.245919 | standard |
| 7.86483 | 0.270579 | standard |
| 7.89827 | 0.245705 | standard |
| 7.94581 | 0.143684 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.500322 | standard |
| 7.5411 | 0.381505 | standard |
| 7.55305 | 0.474237 | standard |
| 7.5749 | 0.402901 | standard |
| 7.61763 | 0.0277101 | standard |
| 7.86452 | 0.231278 | standard |
| 7.87612 | 0.23991 | standard |
| 7.8958 | 0.24568 | standard |
| 7.91609 | 0.178264 | standard |
| 4.75275 | 1.00022 | standard |
| 6.85317 | 0.500773 | standard |
| 7.51239 | 0.0162892 | standard |
| 7.53805 | 0.138722 | standard |
| 7.54758 | 0.379871 | standard |
| 7.55465 | 0.490529 | standard |
| 7.56794 | 0.361497 | standard |
| 7.58289 | 0.123616 | standard |
| 7.59875 | 0.033717 | standard |
| 7.87247 | 0.221013 | standard |
| 7.88177 | 0.233215 | standard |
| 7.89293 | 0.236265 | standard |
| 7.90656 | 0.199963 | standard |
| 4.75275 | 1.00039 | standard |
| 6.85317 | 0.501316 | standard |
| 7.51498 | 0.0113107 | standard |
| 7.52226 | 0.0207384 | standard |
| 7.54011 | 0.111036 | standard |
| 7.55454 | 0.475295 | standard |
| 7.5686 | 0.326884 | standard |
| 7.57906 | 0.107704 | standard |
| 7.5893 | 0.0404747 | standard |
| 7.59067 | 0.0402653 | standard |
| 7.87662 | 0.213903 | standard |
| 7.8838 | 0.237299 | standard |
| 7.89096 | 0.211844 | standard |
| 7.89495 | 0.21566 | standard |
| 7.90197 | 0.216079 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.502616 | standard |
| 7.52171 | 0.0130877 | standard |
| 7.52756 | 0.0236509 | standard |
| 7.52908 | 0.0230994 | standard |
| 7.54139 | 0.103702 | standard |
| 7.55417 | 0.485026 | standard |
| 7.56175 | 0.220688 | standard |
| 7.56748 | 0.319012 | standard |
| 7.57726 | 0.0969219 | standard |
| 7.58379 | 0.047955 | standard |
| 7.5858 | 0.0490832 | standard |
| 7.87913 | 0.213782 | standard |
| 7.8849 | 0.245746 | standard |
| 7.89366 | 0.215546 | standard |
| 7.89933 | 0.228336 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.503762 | standard |
| 7.52619 | 0.0149965 | standard |
| 7.53088 | 0.0267696 | standard |
| 7.53396 | 0.0275148 | standard |
| 7.53578 | 0.0284781 | standard |
| 7.54266 | 0.102593 | standard |
| 7.55462 | 0.438955 | standard |
| 7.56679 | 0.317088 | standard |
| 7.57592 | 0.0939757 | standard |
| 7.58024 | 0.0569859 | standard |
| 7.58193 | 0.0586699 | standard |
| 7.88077 | 0.216761 | standard |
| 7.88548 | 0.254588 | standard |
| 7.89273 | 0.217698 | standard |
| 7.89761 | 0.236668 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.505101 | standard |
| 7.52931 | 0.0166744 | standard |
| 7.53338 | 0.0298191 | standard |
| 7.53698 | 0.0340254 | standard |
| 7.54347 | 0.10344 | standard |
| 7.55016 | 0.145959 | standard |
| 7.55403 | 0.276988 | standard |
| 7.55661 | 0.355284 | standard |
| 7.56652 | 0.322992 | standard |
| 7.57477 | 0.0957912 | standard |
| 7.57919 | 0.0672749 | standard |
| 7.88189 | 0.216239 | standard |
| 7.88593 | 0.26106 | standard |
| 7.89221 | 0.223671 | standard |
| 7.89643 | 0.240028 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.505829 | standard |
| 7.53047 | 0.0173962 | standard |
| 7.53434 | 0.0313254 | standard |
| 7.53777 | 0.0371815 | standard |
| 7.54394 | 0.106137 | standard |
| 7.54994 | 0.139967 | standard |
| 7.55353 | 0.242143 | standard |
| 7.55718 | 0.369498 | standard |
| 7.56635 | 0.325981 | standard |
| 7.57434 | 0.0970773 | standard |
| 7.57801 | 0.0715508 | standard |
| 7.88238 | 0.219633 | standard |
| 7.88604 | 0.262715 | standard |
| 7.89202 | 0.223094 | standard |
| 7.89589 | 0.242563 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.50662 | standard |
| 7.53155 | 0.0182012 | standard |
| 7.53517 | 0.0327291 | standard |
| 7.53852 | 0.0405713 | standard |
| 7.54425 | 0.106883 | standard |
| 7.54984 | 0.135881 | standard |
| 7.55326 | 0.211335 | standard |
| 7.55732 | 0.36438 | standard |
| 7.56626 | 0.33075 | standard |
| 7.5739 | 0.0998942 | standard |
| 7.57713 | 0.073948 | standard |
| 7.88275 | 0.221346 | standard |
| 7.88621 | 0.262477 | standard |
| 7.89189 | 0.225271 | standard |
| 7.89545 | 0.243 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.508317 | standard |
| 7.53342 | 0.0199239 | standard |
| 7.53653 | 0.0354957 | standard |
| 7.53972 | 0.0460073 | standard |
| 7.5447 | 0.112463 | standard |
| 7.54961 | 0.128928 | standard |
| 7.55276 | 0.176611 | standard |
| 7.55813 | 0.307942 | standard |
| 7.56607 | 0.335741 | standard |
| 7.57305 | 0.103716 | standard |
| 7.88341 | 0.221316 | standard |
| 7.88648 | 0.262793 | standard |
| 7.89152 | 0.230775 | standard |
| 7.8947 | 0.246064 | standard |
| 4.7527 | 1.0 | standard |
| 6.85317 | 0.509255 | standard |
| 7.5341 | 0.020498 | standard |
| 7.53712 | 0.0368574 | standard |
| 7.54017 | 0.0481728 | standard |
| 7.54492 | 0.11141 | standard |
| 7.54954 | 0.127129 | standard |
| 7.55255 | 0.167349 | standard |
| 7.556 | 0.150927 | standard |
| 7.55846 | 0.303117 | standard |
| 7.56601 | 0.345181 | standard |
| 7.57281 | 0.106341 | standard |
| 7.88371 | 0.22338 | standard |
| 7.88658 | 0.262131 | standard |
| 7.89144 | 0.233597 | standard |
| 7.89435 | 0.249461 | standard |
| 4.75275 | 1.00216 | standard |
| 6.85317 | 0.517597 | standard |
| 7.53479 | 0.0215016 | standard |
| 7.53766 | 0.038676 | standard |
| 7.54058 | 0.0508407 | standard |
| 7.54501 | 0.116047 | standard |
| 7.54946 | 0.126224 | standard |
| 7.55234 | 0.162463 | standard |
| 7.55564 | 0.123064 | standard |
| 7.55877 | 0.298496 | standard |
| 7.56591 | 0.353155 | standard |
| 7.57258 | 0.111302 | standard |
| 7.884 | 0.228948 | standard |
| 7.88668 | 0.269114 | standard |
| 7.89129 | 0.237764 | standard |
| 7.8941 | 0.250081 | standard |
| 4.74293 | 0.0158887 | standard |
| 4.7527 | 1.0 | standard |
| 4.76248 | 0.0158887 | standard |
| 6.85317 | 0.542535 | standard |
| 7.53763 | 0.0259233 | standard |
| 7.53987 | 0.0468824 | standard |
| 7.54235 | 0.0604795 | standard |
| 7.54563 | 0.132547 | standard |
| 7.54897 | 0.116806 | standard |
| 7.55134 | 0.142856 | standard |
| 7.55357 | 0.0819284 | standard |
| 7.5601 | 0.295634 | standard |
| 7.56568 | 0.392401 | standard |
| 7.57127 | 0.136254 | standard |
| 7.88513 | 0.245765 | standard |
| 7.88727 | 0.279691 | standard |
| 7.8908 | 0.25567 | standard |
| 7.89287 | 0.269983 | standard |